Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(3R,4R)-4,5-Dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-{(E)-2-[(2S)-2,5,5-trimethyltetrahydro-2H-pyran-2-yl]vinyl}-3,4-dihydro-2(1H)-quinolinone
O=C3Nc1ccc(c(O)c1[C@](O)(c2ccc(OC)cc2)[C@H]3OC)\C=C\[C@]4(OCC(C)(C)CC4)C
InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1
CVWJKBJRSZXDIW-WIAMJCSFSA-N
CSID:8823308, http://www.chemspider.com/Chemical-Structure.8823308.html (accessed 03:29, Jul 7, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.27 (Adapted Stein & Brown method) Melting Pt (deg C): 285.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-019 (Modified Grain method) Subcooled liquid VP: 5.36E-016 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1131 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.830E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -16.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2208 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5598 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1054 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1412 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3325 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.15E-014 Pa (5.36E-016 mm Hg) Log Koa (Koawin est ): 21.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2E+007 Octanol/air (Koa) model: 4.2E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.3225 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.456 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.57 Log Koc: 1.782 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.914 (BCF = 821.1) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 7.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.806E+015 hours (7.525E+013 days) Half-Life from Model Lake : 1.97E+016 hours (8.209E+014 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00239 0.757 1000 Water 4.02 4.32e+003 1000 Soil 86.4 8.64e+003 1000 Sediment 9.62 3.89e+004 0 Persistence Time: 7.06e+003 hr
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